5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid

C32H34FNO2 — CID 141168377

IUPAC5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(CN(C=CC(C)(C)C)c3ccc(F)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H34FNO2/c1-5-6-7-24-8-10-25(11-9-24)12-13-26-14-16-27(17-15-26)23-34(21-20-32(2,3)4)28-18-19-30(33)29(22-28)31(35)36/h8-11,14-22H,5-7,23H2,1-4H3,(H,35,36)
InChIKeySMDBYCPUUCWCAX-UHFFFAOYSA-N
MW483.63 g/mol
LogP7.83
Rot. Bonds8

About 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid (PubChem CID 141168377) has the molecular formula C32H34FNO2 and a molecular weight of 483.63 g/mol. Its IUPAC name is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid
PubChem CID141168377
Molecular FormulaC32H34FNO2
Molecular Weight483.63 g/mol
Exact Mass483.26
IUPAC Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(CN(C=CC(C)(C)C)c3ccc(F)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H34FNO2/c1-5-6-7-24-8-10-25(11-9-24)12-13-26-14-16-27(17-15-26)23-34(21-20-32(2,3)4)28-18-19-30(33)29(22-28)31(35)36/h8-11,14-22H,5-7,23H2,1-4H3,(H,35,36)
InChIKeySMDBYCPUUCWCAX-UHFFFAOYSA-N
XLogP7.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid
CID 67171770
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11527486
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid
CID 67170884
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 67187651
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
N-(4-butylphenyl)-2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
CID 91741509
5-butyl-2-fluoro-N-methylbenzamide
CID 147314196
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid (CID 141168377) is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid is CCCCc1ccc(C#Cc2ccc(CN(C=CC(C)(C)C)c3ccc(F)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid?
The InChIKey is SMDBYCPUUCWCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FNO2/c1-5-6-7-24-8-10-25(11-9-24)12-13-26-14-16-27(17-15-26)23-34(21-20-32(2,3)4)28-18-19-30(33)29(22-28)31(35)36/h8-11,14-22H,5-7,23H2,1-4H3,(H,35,36).
What are the key properties of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid?
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid has a molecular weight of 483.63 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 141168377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).